CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190987 (104853)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey IPRIGHIBTRMTDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.1742

PSA 59.67

MR 76.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.53945

PM7_Total_Energy_ev -3306.97858

PM7_Electronic_Energy_ev -21373.66547

PM7_Dipole_Debye 3.45008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 283.45

PM7_COSMO_Volue_cubic_ang 302.52

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.0357963099630996

OPENEYE_Name 3-hydroxy-7-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3ccc(cc3o2)OC)O

Canonical_SMILES COc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1

InChI 1/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3

InChI_3D 1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,9,12,10,11,14,15,13,17,19,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;d13s14;;d14;s11s13;s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.3408,-.5059,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.3394,-1.0059,0;

Duplicates ChEBI190987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190987.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	IPRIGHIBTRMTDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.1742
PSA	59.67
MR	76.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.53945
PM7_Total_Energy_ev	-3306.97858
PM7_Electronic_Energy_ev	-21373.66547
PM7_Dipole_Debye	3.45008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	283.45
PM7_COSMO_Volue_cubic_ang	302.52
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.0357963099630996
OPENEYE_Name	3-hydroxy-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3ccc(cc3o2)OC)O
Canonical_SMILES	COc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1
InChI	1/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3
InChI_3D	1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,9,12,10,11,14,15,13,17,19,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;d13s14;;d14;s11s13;s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.3408,-.5059,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.3394,-1.0059,0;
Duplicates	ChEBI190987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190987.sdf